1-pentan-3-yl-3-propylthiourea

C9H20N2S — CID 19652880

IUPAC1-pentan-3-yl-3-propylthiourea
SMILESCCCNC(=S)NC(CC)CC
InChIInChI=1S/C9H20N2S/c1-4-7-10-9(12)11-8(5-2)6-3/h8H,4-7H2,1-3H3,(H2,10,11,12)
InChIKeyWAJOJDACBUCHMS-UHFFFAOYSA-N
MW188.34 g/mol
LogP2.05
Rot. Bonds5

About 1-pentan-3-yl-3-propylthiourea

1-pentan-3-yl-3-propylthiourea (PubChem CID 19652880) has the molecular formula C9H20N2S and a molecular weight of 188.34 g/mol. Its IUPAC name is 1-pentan-3-yl-3-propylthiourea.

Molecular Properties

Compound Name1-pentan-3-yl-3-propylthiourea
PubChem CID19652880
Molecular FormulaC9H20N2S
Molecular Weight188.34 g/mol
Exact Mass188.13
IUPAC Name1-pentan-3-yl-3-propylthiourea
SMILESCCCNC(=S)NC(CC)CC
InChIInChI=1S/C9H20N2S/c1-4-7-10-9(12)11-8(5-2)6-3/h8H,4-7H2,1-3H3,(H2,10,11,12)
InChIKeyWAJOJDACBUCHMS-UHFFFAOYSA-N
XLogP2.05
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.34
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-butyl-3-(1-cyclopropylbutan-2-yl)thiourea
CID 115624400
1-(1-ethylsulfanylpropan-2-yl)-3-propylthiourea
CID 115662555
1-[1-(diethylamino)propan-2-yl]-3-propylthiourea
CID 115594307
1-(4-methylsulfanylbutan-2-yl)-3-propylthiourea
CID 115635658
methyl 2-(propylcarbamothioylamino)propanoate
CID 116507684
1-(2-hydroxyethyl)-3-propylthiourea
CID 2824653
1-[(2S)-1-hydroxybutan-2-yl]-3-propylurea
CID 104981803
1-decyl-3-propan-2-ylthiourea
CID 17268723
1-butyl-3-heptan-2-ylthiourea
CID 19650957
1-[(2S)-2-hydroxypropyl]-3-propylthiourea
CID 131211878
1-[(1S)-1-(4-bromophenyl)ethyl]-3-propylthiourea
CID 8677112
1-[1-(4-ethylphenyl)ethyl]-3-propylthiourea
CID 19675086

Frequently Asked Questions

What is the IUPAC name of 1-pentan-3-yl-3-propylthiourea?
The IUPAC name of 1-pentan-3-yl-3-propylthiourea (CID 19652880) is 1-pentan-3-yl-3-propylthiourea.
What is the SMILES notation for 1-pentan-3-yl-3-propylthiourea?
The canonical SMILES for 1-pentan-3-yl-3-propylthiourea is CCCNC(=S)NC(CC)CC.
What is the InChIKey of 1-pentan-3-yl-3-propylthiourea?
The InChIKey is WAJOJDACBUCHMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2S/c1-4-7-10-9(12)11-8(5-2)6-3/h8H,4-7H2,1-3H3,(H2,10,11,12).
What are the key properties of 1-pentan-3-yl-3-propylthiourea?
1-pentan-3-yl-3-propylthiourea has a molecular weight of 188.34 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentan-3-yl-3-propylthiourea is sourced from PubChem (CID 19652880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).